6-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole hydrochloride

• ChemBase ID: 271119
• Molecular Formular: C11H12ClFN2
• Molecular Mass: 226.6777832
• Monoisotopic Mass: 226.06730429
• SMILES: [nH]1c2c(c3c1c(F)ccc3)CNCC2.Cl
• Canonical SMILES: Fc1cccc2c1[nH]c1c2CNCC1.Cl
• InChI: InChI=1S/C11H11FN2.ClH/c12-9-3-1-2-7-8-6-13-5-4-10(8)14-11(7)9;/h1-3,13-14H,4-6H2;1H
• InChIKey: WYRAOBXXXLBTPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole hydrochloride
• IUPAC Traditional name: 6-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole hydrochloride
• Synonyms: 6-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole hydrochloride

Database IDs

• MDL Number: MFCD17977077
• PubChem SID: 164327029
• PubChem CID: 50988612

CALCULATED PROPERTIES

• Acid pKa: 14.238298
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.6642331
• LogD (pH = 7.4): -0.5464295
• Log P: 1.5042467
• Molar Refractivity: 53.9064 cm^3
• Polarizability: 21.428255 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.896

Product Information

• Purity: 95%